NPs Basic Information
|
Name |
Gregatin B
|
| Molecular Formula | C14H18O4 | |
| IUPAC Name* |
methyl (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylate
|
|
| SMILES |
CC/C=C/C=C/[C@@]1(C(=O)C(=C(O1)C)C(=O)OC)C
|
|
| InChI |
InChI=1S/C14H18O4/c1-5-6-7-8-9-14(3)12(15)11(10(2)18-14)13(16)17-4/h6-9H,5H2,1-4H3/b7-6+,9-8+/t14-/m1/s1
|
|
| InChIKey |
BNZPIQOOHVBONM-PAMVGZKNSA-N
|
|
| Synonyms |
Gregatin B; 58801-71-1
|
|
| CAS | NA | |
| PubChem CID | 53304446 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 250.29 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.437 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.534 | MDCK Permeability: | 0.00001870 |
| Pgp-inhibitor: | 0.044 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.7 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.173 | Plasma Protein Binding (PPB): | 74.67% |
| Volume Distribution (VD): | 1.163 | Fu: | 22.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.925 | CYP2C19-substrate: | 0.878 |
| CYP2C9-inhibitor: | 0.428 | CYP2C9-substrate: | 0.393 |
| CYP2D6-inhibitor: | 0.91 | CYP2D6-substrate: | 0.457 |
| CYP3A4-inhibitor: | 0.872 | CYP3A4-substrate: | 0.363 |
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ADMET: Excretion
| Clearance (CL): | 3.668 | Half-life (T1/2): | 0.61 |
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ADMET: Toxicity
| hERG Blockers: | 0.074 | Human Hepatotoxicity (H-HT): | 0.391 |
| Drug-inuced Liver Injury (DILI): | 0.953 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.379 | Carcinogencity: | 0.068 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.097 |
| Respiratory Toxicity: | 0.126 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC005386 |  |
1.000 | D0I5HV |  |
0.238 | ||
| ENC005385 |  |
0.662 | D09JBP |  |
0.226 | ||
| ENC003325 |  |
0.493 | D0B1IP |  |
0.204 | ||
| ENC005384 |  |
0.440 | D0H6VY |  |
0.200 | ||
| ENC003891 |  |
0.320 | D0WN0U |  |
0.198 | ||
| ENC003757 |  |
0.307 | D0U4VT |  |
0.197 | ||
| ENC003633 |  |
0.272 | D0A1DH |  |
0.192 | ||
| ENC004961 |  |
0.270 | D05QDC |  |
0.191 | ||
| ENC005217 |  |
0.257 | D00DKK |  |
0.189 | ||
| ENC002847 |  |
0.254 | D0G3PI |  |
0.189 | ||